3-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 412803
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1sc(nc1)c1c(C)cccc1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1cnc(s1)c1ccccc1C)CCNCC2
• InChI: InChI=1S/C18H20N4O2S/c1-12-4-2-3-5-14(12)15-20-10-13(25-15)11-22-16(23)18(21-17(22)24)6-8-19-9-7-18/h2-5,10,19H,6-9,11H2,1H3,(H,21,24)
• InChIKey: QHOMOCYDRNELRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.351592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5202972
• LogD (pH = 7.4): -0.8226417
• Log P: 1.4621673
• 摩尔折射率: 105.8869 cm^3
• 极化性: 37.372925 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.08
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3